2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate

C21H23Cl2N3O3S — CID 5137629

IUPAC2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C21H23Cl2N3O3S/c1-11-20(30-12(2)24-11)18(27)16-17(13-6-7-14(22)15(23)10-13)26(21(29)19(16)28)9-5-8-25(3)4/h6-7,10,17,28H,5,8-9H2,1-4H3
InChIKeyMFBQSNSKERQMBQ-UHFFFAOYSA-N
MW468.41 g/mol
LogP1.98
Rot. Bonds7

About 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate

2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate (PubChem CID 5137629) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
PubChem CID5137629
Molecular FormulaC21H23Cl2N3O3S
Molecular Weight468.41 g/mol
Exact Mass467.08
IUPAC Name2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
SMILESCc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)s1
InChIInChI=1S/C21H23Cl2N3O3S/c1-11-20(30-12(2)24-11)18(27)16-17(13-6-7-14(22)15(23)10-13)26(21(29)19(16)28)9-5-8-25(3)4/h6-7,10,17,28H,5,8-9H2,1-4H3
InChIKeyMFBQSNSKERQMBQ-UHFFFAOYSA-N
XLogP1.98
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethoxyphenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate
CID 4005609
1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-ethoxyphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3941533
1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3903815
1-[3-(diethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-phenyl-2H-pyrrol-4-olate
CID 3523088
1-[2-(dimethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 4574747
3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(3-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7182911
1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(4-methylphenyl)-5-oxo-2H-pyrrol-4-olate
CID 3925045
2-(3,4-dimethoxyphenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-1-(3-morpholin-4-ium-4-ylpropyl)-5-oxo-2H-pyrrol-4-olate
CID 4280576
1-[2-(diethylazaniumyl)ethyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2-pyridin-3-yl-2H-pyrrol-4-olate
CID 4562420
2-(4-chlorophenyl)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-1-(3-hydroxypropyl)-2H-pyrrol-5-one
CID 44848877
3-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2H-pyrrol-1-yl]propyl-dimethylazanium
CID 7440765
2-[(2R)-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-4-hydroxy-5-oxo-2-pyridin-4-yl-2H-pyrrol-1-yl]ethyl-dimethylazanium
CID 7182748

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The IUPAC name of 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate (CID 5137629) is 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The canonical SMILES for 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate is Cc1nc(C)c(C(=O)C2=C([O-])C(=O)N(CCC[NH+](C)C)C2c2ccc(Cl)c(Cl)c2)s1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
The InChIKey is MFBQSNSKERQMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-11-20(30-12(2)24-11)18(27)16-17(13-6-7-14(22)15(23)10-13)26(21(29)19(16)28)9-5-8-25(3)4/h6-7,10,17,28H,5,8-9H2,1-4H3.
What are the key properties of 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate?
2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate has a molecular weight of 468.41 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-1-[3-(dimethylazaniumyl)propyl]-3-(2,4-dimethyl-1,3-thiazole-5-carbonyl)-5-oxo-2H-pyrrol-4-olate is sourced from PubChem (CID 5137629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).